Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106856/Gau-22561.inp" -scrdir="/home/scan-user-1/run/106856/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22562. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9002543.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- LL_isomer_3_OPT_frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -1.00324 Al 0. 0. 2.24255 Cl -1.62746 0. 0.62149 Cl 1.62746 0. 0.62149 Cl 0. -1.82808 3.26072 Cl 0. 1.82808 3.26072 Br 0. 1.98632 -2.1158 Br 0. -1.98632 -2.1158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.003238 2 13 0 0.000000 0.000000 2.242546 3 17 0 -1.627459 0.000000 0.621495 4 17 0 1.627459 0.000000 0.621495 5 17 0 0.000000 -1.828077 3.260721 6 17 0 0.000000 1.828077 3.260721 7 35 0 0.000000 1.986320 -2.115805 8 35 0 0.000000 -1.986320 -2.115805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245784 0.000000 3 Cl 2.299648 2.297048 0.000000 4 Cl 2.299648 2.297048 3.254918 0.000000 5 Cl 4.639312 2.092498 3.599445 3.599445 0.000000 6 Cl 4.639312 2.092498 3.599445 3.599445 3.656154 7 Br 2.276680 4.789644 3.753252 3.753252 6.592167 8 Br 2.276680 4.789644 3.753252 3.753252 5.378854 6 7 8 6 Cl 0.000000 7 Br 5.378854 0.000000 8 Br 6.592167 3.972641 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.003238 2 13 0 0.000000 0.000000 2.242546 3 17 0 1.627459 0.000000 0.621495 4 17 0 -1.627459 0.000000 0.621495 5 17 0 0.000000 1.828077 3.260721 6 17 0 0.000000 -1.828077 3.260721 7 35 0 0.000000 -1.986320 -2.115805 8 35 0 0.000000 1.986320 -2.115805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851480 0.2772415 0.2026293 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6164456011 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41634313 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37704124. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.10D-14 5.56D-09 XBig12= 1.09D+02 4.96D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-14 5.56D-09 XBig12= 1.06D+01 8.77D-01. 18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.58D-01 9.75D-02. 18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 1.28D-02 2.56D-02. 18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 5.38D-05 1.35D-03. 18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 1.36D-07 5.04D-05. 10 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 1.78D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 3.27D-13 9.41D-08. 1 vectors produced by pass 8 Test12= 2.10D-14 5.56D-09 XBig12= 7.48D-16 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 104.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59175-101.59173-101.53693-101.53693 -56.16352 Alpha occ. eigenvalues -- -56.16327 -9.52747 -9.52742 -9.47069 -9.47068 Alpha occ. eigenvalues -- -7.28545 -7.28543 -7.28457 -7.28456 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23032 -7.23030 -7.22567 -7.22564 Alpha occ. eigenvalues -- -7.22545 -7.22543 -4.25245 -4.25002 -2.80619 Alpha occ. eigenvalues -- -2.80547 -2.80427 -2.80409 -2.80332 -2.80141 Alpha occ. eigenvalues -- -0.91058 -0.88768 -0.84042 -0.83118 -0.78515 Alpha occ. eigenvalues -- -0.77547 -0.51169 -0.50780 -0.46385 -0.43365 Alpha occ. eigenvalues -- -0.43036 -0.41228 -0.40205 -0.40134 -0.39704 Alpha occ. eigenvalues -- -0.36811 -0.35852 -0.35696 -0.34664 -0.34008 Alpha occ. eigenvalues -- -0.33060 -0.32864 -0.31887 -0.31295 Alpha virt. eigenvalues -- -0.06623 -0.04477 -0.03243 0.01255 0.02136 Alpha virt. eigenvalues -- 0.02841 0.02953 0.05099 0.08382 0.11548 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14966 0.17036 0.18289 Alpha virt. eigenvalues -- 0.19599 0.27893 0.32441 0.32598 0.33281 Alpha virt. eigenvalues -- 0.34207 0.36340 0.36672 0.37532 0.37807 Alpha virt. eigenvalues -- 0.41413 0.43049 0.43272 0.47041 0.48972 Alpha virt. eigenvalues -- 0.51593 0.51787 0.52021 0.53834 0.54734 Alpha virt. eigenvalues -- 0.54959 0.55369 0.55520 0.57975 0.60421 Alpha virt. eigenvalues -- 0.62343 0.62487 0.63269 0.64089 0.65906 Alpha virt. eigenvalues -- 0.66315 0.69514 0.75090 0.79511 0.80654 Alpha virt. eigenvalues -- 0.81889 0.82509 0.84967 0.85094 0.85140 Alpha virt. eigenvalues -- 0.85256 0.85668 0.89869 0.92645 0.96382 Alpha virt. eigenvalues -- 0.98001 1.01087 1.05214 1.06987 1.09204 Alpha virt. eigenvalues -- 1.14461 1.24619 1.27702 19.30700 19.39622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.316526 -0.045276 0.193981 0.193981 -0.003765 -0.003765 2 Al -0.045276 11.268932 0.204053 0.204053 0.423892 0.423892 3 Cl 0.193981 0.204053 16.884216 -0.050033 -0.018301 -0.018301 4 Cl 0.193981 0.204053 -0.050033 16.884216 -0.018301 -0.018301 5 Cl -0.003765 0.423892 -0.018301 -0.018301 16.817167 -0.017243 6 Cl -0.003765 0.423892 -0.018301 -0.018301 -0.017243 16.817167 7 Br 0.443829 -0.002413 -0.018297 -0.018297 -0.000002 -0.000004 8 Br 0.443829 -0.002413 -0.018297 -0.018297 -0.000004 -0.000002 7 8 1 Al 0.443829 0.443829 2 Al -0.002413 -0.002413 3 Cl -0.018297 -0.018297 4 Cl -0.018297 -0.018297 5 Cl -0.000002 -0.000004 6 Cl -0.000004 -0.000002 7 Br 6.763385 -0.017694 8 Br -0.017694 6.763385 Mulliken charges: 1 1 Al 0.460658 2 Al 0.525280 3 Cl -0.159021 4 Cl -0.159021 5 Cl -0.183442 6 Cl -0.183442 7 Br -0.150506 8 Br -0.150506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.460658 2 Al 0.525280 3 Cl -0.159021 4 Cl -0.159021 5 Cl -0.183442 6 Cl -0.183442 7 Br -0.150506 8 Br -0.150506 APT charges: 1 1 Al 1.802017 2 Al 1.842150 3 Cl -0.721630 4 Cl -0.721630 5 Cl -0.572649 6 Cl -0.572649 7 Br -0.527805 8 Br -0.527805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.802017 2 Al 1.842150 3 Cl -0.721630 4 Cl -0.721630 5 Cl -0.572649 6 Cl -0.572649 7 Br -0.527805 8 Br -0.527805 Electronic spatial extent (au): = 3014.8689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2111 Tot= 0.2111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9071 YY= -114.6700 ZZ= -116.5856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4804 YY= -3.2824 ZZ= -5.1980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.4473 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4133 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.5631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4761 YYYY= -1366.3029 ZZZZ= -3214.8006 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0394 XXZZ= -587.9174 YYZZ= -778.4035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306164456011D+02 E-N=-7.244671953518D+03 KE= 2.329923932367D+03 Symmetry A1 KE= 1.231994908803D+03 Symmetry A2 KE= 9.272892701506D+01 Symmetry B1 KE= 5.012886056559D+02 Symmetry B2 KE= 5.039114908933D+02 Exact polarizability: 78.179 0.000 119.607 0.000 0.000 116.949 Approx polarizability: 111.061 0.000 173.279 0.000 0.000 142.530 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7272 -0.5004 -0.0049 -0.0040 -0.0036 2.3120 Low frequencies --- 18.7869 51.2561 72.2060 Diagonal vibrational polarizability: 40.9815065 69.6927553 98.2821185 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 A2 A1 Frequencies -- 18.7833 51.2561 72.2060 Red. masses -- 43.2353 43.7429 50.8650 Frc consts -- 0.0090 0.0677 0.1562 IR Inten -- 0.4698 0.0000 0.5540 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.08 2 13 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.30 3 17 0.00 -0.34 0.00 0.00 -0.19 0.00 -0.07 0.00 0.20 4 17 0.00 -0.34 0.00 0.00 0.19 0.00 0.07 0.00 0.20 5 17 0.00 0.28 -0.45 0.60 0.00 0.00 0.00 -0.08 0.46 6 17 0.00 0.28 0.45 -0.60 0.00 0.00 0.00 0.08 0.46 7 35 0.00 0.05 -0.31 0.32 0.00 0.00 0.00 0.25 -0.36 8 35 0.00 0.05 0.31 -0.32 0.00 0.00 0.00 -0.25 -0.36 4 5 6 B2 A2 B1 Frequencies -- 98.2348 111.5934 112.1156 Red. masses -- 44.1668 35.8066 35.9615 Frc consts -- 0.2511 0.2627 0.2663 IR Inten -- 0.0485 0.0000 7.5119 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.32 0.00 0.00 0.00 0.00 0.52 0.00 0.00 2 13 0.00 0.39 0.00 0.00 0.00 0.00 0.17 0.00 0.00 3 17 0.00 0.23 0.00 0.00 0.62 0.00 0.46 0.00 0.15 4 17 0.00 0.23 0.00 0.00 -0.62 0.00 0.46 0.00 -0.15 5 17 0.00 0.18 0.40 0.32 0.00 0.00 -0.28 0.00 0.00 6 17 0.00 0.18 -0.40 -0.32 0.00 0.00 -0.28 0.00 0.00 7 35 0.00 -0.19 -0.30 -0.10 0.00 0.00 -0.20 0.00 0.00 8 35 0.00 -0.19 0.30 0.10 0.00 0.00 -0.20 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 119.9436 159.7128 165.5932 Red. masses -- 40.6249 31.2230 35.4463 Frc consts -- 0.3443 0.4692 0.5727 IR Inten -- 10.5689 1.2251 6.5937 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.37 -0.45 0.00 0.00 0.00 -0.08 0.00 2 13 0.00 0.00 0.11 0.56 0.00 0.00 0.00 -0.34 0.00 3 17 0.08 0.00 0.25 0.11 0.00 -0.36 0.00 0.51 0.00 4 17 -0.08 0.00 0.25 0.11 0.00 0.36 0.00 0.51 0.00 5 17 0.00 0.30 -0.43 -0.31 0.00 0.00 0.00 -0.18 -0.36 6 17 0.00 -0.30 -0.43 -0.31 0.00 0.00 0.00 -0.18 0.36 7 35 0.00 0.28 0.00 0.07 0.00 0.00 0.00 -0.07 -0.11 8 35 0.00 -0.28 0.00 0.07 0.00 0.00 0.00 -0.07 0.11 10 11 12 A1 B1 A1 Frequencies -- 186.8205 263.3442 270.7075 Red. masses -- 41.1697 31.0037 38.0591 Frc consts -- 0.8466 1.2668 1.6433 IR Inten -- 1.6136 0.0121 13.6084 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.20 -0.50 0.00 0.00 0.00 0.00 0.19 2 13 0.00 0.00 -0.49 0.50 0.00 0.00 0.00 0.00 -0.30 3 17 0.22 0.00 -0.25 -0.01 0.00 0.50 0.41 0.00 0.40 4 17 -0.22 0.00 -0.25 -0.01 0.00 -0.50 -0.41 0.00 0.40 5 17 0.00 -0.38 0.06 0.04 0.00 0.00 0.00 -0.23 -0.08 6 17 0.00 0.38 0.06 0.04 0.00 0.00 0.00 0.23 -0.08 7 35 0.00 0.28 0.13 -0.01 0.00 0.00 0.00 -0.18 -0.12 8 35 0.00 -0.28 0.13 -0.01 0.00 0.00 0.00 0.18 -0.12 13 14 15 A1 B1 A1 Frequencies -- 322.0691 413.0156 418.8307 Red. masses -- 34.3186 29.3516 29.9245 Frc consts -- 2.0974 2.9499 3.0928 IR Inten -- 41.8086 149.6053 309.2937 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.14 0.58 0.00 0.00 0.00 0.00 0.88 2 13 0.00 0.00 0.28 0.60 0.00 0.00 0.00 0.00 0.17 3 17 0.49 0.00 -0.28 -0.38 0.00 -0.01 -0.16 0.00 -0.18 4 17 -0.49 0.00 -0.28 -0.38 0.00 0.01 0.16 0.00 -0.18 5 17 0.00 0.31 0.17 -0.04 0.00 0.00 0.00 -0.12 -0.07 6 17 0.00 -0.31 0.17 -0.04 0.00 0.00 0.00 0.12 -0.07 7 35 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.11 -0.07 8 35 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 0.11 -0.07 16 17 18 B2 A1 B2 Frequencies -- 495.2030 502.6477 615.7850 Red. masses -- 30.1804 29.6643 29.0977 Frc consts -- 4.3606 4.4158 6.5008 IR Inten -- 133.8740 104.3545 177.0147 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.97 0.00 0.00 0.00 -0.25 0.00 0.04 0.00 2 13 0.00 -0.03 0.00 0.00 0.00 0.78 0.00 0.86 0.00 3 17 0.00 -0.03 0.00 0.11 0.00 -0.04 0.00 -0.01 0.00 4 17 0.00 -0.03 0.00 -0.11 0.00 -0.04 0.00 -0.01 0.00 5 17 0.00 0.02 0.01 0.00 -0.33 -0.20 0.00 -0.32 -0.17 6 17 0.00 0.02 -0.01 0.00 0.33 -0.20 0.00 -0.32 0.17 7 35 0.00 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 8 35 0.00 -0.16 0.08 0.00 -0.02 0.02 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3719.980446509.634728906.61724 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02328 0.01331 0.00972 Rotational constants (GHZ): 0.48515 0.27724 0.20263 Zero-point vibrational energy 26305.1 (Joules/Mol) 6.28706 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.02 73.75 103.89 141.34 160.56 (Kelvin) 161.31 172.57 229.79 238.25 268.79 378.89 389.49 463.38 594.24 602.60 712.49 723.20 885.98 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.033451 Sum of electronic and zero-point Energies= -2352.406324 Sum of electronic and thermal Energies= -2352.393774 Sum of electronic and thermal Enthalpies= -2352.392830 Sum of electronic and thermal Free Energies= -2352.449794 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.762 119.890 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.356 Vibrational 12.385 30.800 44.068 Vibration 1 0.593 1.986 6.759 Vibration 2 0.596 1.977 4.768 Vibration 3 0.598 1.967 4.092 Vibration 4 0.604 1.950 3.489 Vibration 5 0.607 1.940 3.241 Vibration 6 0.607 1.939 3.232 Vibration 7 0.609 1.933 3.101 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.885 2.485 Vibration 10 0.632 1.858 2.259 Vibration 11 0.670 1.740 1.640 Vibration 12 0.674 1.727 1.592 Vibration 13 0.707 1.631 1.300 Vibration 14 0.777 1.442 0.916 Vibration 15 0.782 1.429 0.896 Vibration 16 0.851 1.261 0.670 Vibration 17 0.858 1.244 0.652 Vibration 18 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.243367D+16 15.386261 35.428175 Total V=0 0.987875D+20 19.994702 46.039502 Vib (Bot) 0.357167D+01 0.552872 1.273034 Vib (Bot) 1 0.110286D+02 1.042522 2.400495 Vib (Bot) 2 0.403265D+01 0.605590 1.394423 Vib (Bot) 3 0.285544D+01 0.455674 1.049228 Vib (Bot) 4 0.208986D+01 0.320118 0.737098 Vib (Bot) 5 0.183471D+01 0.263568 0.606888 Vib (Bot) 6 0.182596D+01 0.261492 0.602107 Vib (Bot) 7 0.170380D+01 0.231419 0.532863 Vib (Bot) 8 0.126592D+01 0.102406 0.235798 Vib (Bot) 9 0.121872D+01 0.085905 0.197804 Vib (Bot) 10 0.107253D+01 0.030408 0.070017 Vib (Bot) 11 0.736339D+00 -0.132922 -0.306065 Vib (Bot) 12 0.713655D+00 -0.146512 -0.337356 Vib (Bot) 13 0.582948D+00 -0.234370 -0.539657 Vib (Bot) 14 0.427398D+00 -0.369167 -0.850039 Vib (Bot) 15 0.419612D+00 -0.377153 -0.868426 Vib (Bot) 16 0.333301D+00 -0.477164 -1.098710 Vib (Bot) 17 0.326206D+00 -0.486509 -1.120227 Vib (Bot) 18 0.238542D+00 -0.622435 -1.433209 Vib (V=0) 0.144982D+06 5.161313 11.884362 Vib (V=0) 1 0.115400D+02 1.062205 2.445816 Vib (V=0) 2 0.456352D+01 0.659300 1.518095 Vib (V=0) 3 0.339889D+01 0.531337 1.223449 Vib (V=0) 4 0.264884D+01 0.423056 0.974123 Vib (V=0) 5 0.240162D+01 0.380505 0.876145 Vib (V=0) 6 0.239318D+01 0.378976 0.872624 Vib (V=0) 7 0.227565D+01 0.357106 0.822267 Vib (V=0) 8 0.186108D+01 0.269766 0.621159 Vib (V=0) 9 0.181730D+01 0.259427 0.597353 Vib (V=0) 10 0.168335D+01 0.226174 0.520785 Vib (V=0) 11 0.139005D+01 0.143031 0.329342 Vib (V=0) 12 0.137138D+01 0.137158 0.315818 Vib (V=0) 13 0.126800D+01 0.103120 0.237443 Vib (V=0) 14 0.115778D+01 0.063625 0.146501 Vib (V=0) 15 0.115274D+01 0.061733 0.142145 Vib (V=0) 16 0.110091D+01 0.041751 0.096135 Vib (V=0) 17 0.109700D+01 0.040207 0.092580 Vib (V=0) 18 0.105399D+01 0.022836 0.052581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.262858D+07 6.419721 14.781955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000204183 2 13 0.000000000 0.000000000 -0.000187580 3 17 -0.000004513 0.000000000 0.000211774 4 17 0.000004513 0.000000000 0.000211774 5 17 0.000000000 0.000025146 -0.000009634 6 17 0.000000000 -0.000025146 -0.000009634 7 35 0.000000000 -0.000000914 -0.000006259 8 35 0.000000000 0.000000914 -0.000006259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211774 RMS 0.000083702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00059 0.00477 0.01084 0.01708 0.01734 Eigenvalues --- 0.01848 0.02290 0.03053 0.03873 0.05478 Eigenvalues --- 0.08327 0.11720 0.13849 0.19238 0.22916 Eigenvalues --- 0.29101 0.32702 0.42321 Angle between quadratic step and forces= 20.63 degrees. ClnCor: largest displacement from symmetrization is 8.85D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.05D-27 for atom 3. TrRot= 0.000000 0.000000 0.000101 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.89585 -0.00020 0.00000 -0.00124 -0.00113 -1.89698 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 4.23780 -0.00019 0.00000 -0.00114 -0.00104 4.23676 X3 -3.07545 0.00000 0.00000 -0.00002 -0.00002 -3.07547 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 1.17445 0.00021 0.00000 0.00167 0.00177 1.17622 X4 3.07545 0.00000 0.00000 0.00002 0.00002 3.07547 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.17445 0.00021 0.00000 0.00167 0.00177 1.17622 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.45457 0.00003 0.00000 0.00047 0.00047 -3.45410 Z5 6.16187 -0.00001 0.00000 -0.00017 -0.00007 6.16180 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 3.45457 -0.00003 0.00000 -0.00047 -0.00047 3.45410 Z6 6.16187 -0.00001 0.00000 -0.00017 -0.00007 6.16180 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 3.75360 0.00000 0.00000 0.00006 0.00006 3.75366 Z7 -3.99829 -0.00001 0.00000 -0.00071 -0.00061 -3.99890 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -3.75360 0.00000 0.00000 -0.00006 -0.00006 -3.75366 Z8 -3.99829 -0.00001 0.00000 -0.00071 -0.00061 -3.99890 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001768 0.001800 YES RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-6.036760D-07 Optimization completed. -- Stationary point found. 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 2 minutes 20.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 5 09:45:37 2015.